Chemical Society Reviews, 2020 Word cloud summary of diverse topics associated with QSAR modeling that are discussed in this review.
Eugene Muratov +18 more
openalex +7 more sources
Mathematical models for predicting the toxicity of micropollutant mixtures in water. [PDF]
Arh Hig Rada ToksikolWater pollution caused by micropollutants has been a global issue for decades, prompting the scientific community and industry professionals to develop new and effective wastewater treatment methods.
Zjačić JP, Kušić H, Božić AL.
europepmc +2 more sources
A Review of Quantitative Structure-Activity Relationship (QSAR) Models to Predict Thyroid Hormone System Disruption by Chemical Substances. [PDF]
ToxicsThyroid hormone (TH) system disruption by chemicals poses a significant concern due to the key role the TH system plays in essential body functions, including the metabolism, growth, and brain development.
Evangelista M, Papa E.
europepmc +2 more sources
QSAR study of benzylidene hydrazine benzamides derivatives with in vitro anticancer activity against human lung cancer cell line A459 [PDF]
Journal of Pharmacy & Pharmacognosy Research, 2023 Context: In the last decade, resistance to epidermal growth factor receptor-tyrosine kinase inhibitors (EGFR-TKIs) in lung cancer cases has been widespread. The discovery and development of new drugs need to be done to overcome the case.
Galih Satrio Putra +6 more
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Prediction of pEC50(M) and molecular docking study for the selective inhibition of arachidonate 5-lipoxygenase [PDF]
The Ukrainian Biochemical Journal, 2021 Arachidonate 5-lipoxygenase (ALOX5) is considered a prime target for drug discovery in the area of liver fibrosis, rheumatoid arthritis, atherosclerosis, cancer and asthma.
N. R. Das, P. G. R. Achary
doaj +1 more source
Molecules, 2023 In this study, we investigated PFAS (per- and polyfluoroalkyl substances) binding potencies to nuclear hormone receptors (NHRs): peroxisome proliferator-activated receptors (PPARs) α, β, and γ and thyroid hormone receptors (TRs) α and β.
Dominika Kowalska +6 more
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A Comparison of “Neural Networks and Multiple Linear Regressions” Models to Describe the Rejection of Micropollutants by Membranes [PDF]
Kemija u Industriji, 2020 A rejection process of organic compounds by nanofiltration and reverse osmosis membranes was modelled using the artificial neural networks. Three feed-forward neural networks based on quantitative structure-activity relationship (QSAR-NN models ...
Yamina Ammi +2 more
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An Application of InterCriteria Analysis Approach to Assess the AMMOS Software Platform Outcomes
Biomath, 2022 The experimental procedures of drug design, proven to be time-consuming and costly, are successfully complemented with computer-aided (in silico) approaches nowadays.
Dessislava Jereva +6 more
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Molecules, 2022 Quantitative structure–activity relationships (QSAR) are a widely used methodology allowing not only a better understanding of the mechanisms of chemical reactions, including radical scavenging, but also to predict the relevant properties of chemical ...
Petko Alov +2 more
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Group‐Based QSAR (G‐QSAR): Mitigating Interpretation Challenges in QSAR [PDF]
QSAR & Combinatorial Science, 2009 AbstractSeveral approaches are widely being used as important tools for drug discovery. These approaches include Hansch method, Free‐Wilson method and conventional 2‐D/3‐D QSAR methods. The Hansch analysis assumes that substituents are independent of each other and does not include explicit interactions of groups.
Subhash Ajmani +2 more
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